2-methoxy-4-[2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]phenol

• ChemBase编号: 752730
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c12nc(oc1ncnc2NCCc1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2nc(o3)C)ccc1O
• InChI: InChI=1S/C15H16N4O3/c1-9-19-13-14(17-8-18-15(13)22-9)16-6-5-10-3-4-11(20)12(7-10)21-2/h3-4,7-8,20H,5-6H2,1-2H3,(H,16,17,18)
• InChIKey: RVDXVVMVRVQOOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]phenol
• IUPAC传统名: 2-methoxy-4-[2-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]phenol
• 别名: 2-methoxy-4-{2-[(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 10.230886
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5057356
• LogD (pH = 7.4): 1.5053753
• Log P: 1.5060152
• 摩尔折射率: 82.0997 cm^3
• 极化性: 30.638561 Å^3
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.95
• 极化表面积: 93.3 Å^2
• 可自由旋转的化学键: 5